From b5543cb37a8ab47716d1946f59322c0a6f2e7a1d Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Fri, 14 Mar 2025 22:34:49 +0100
Subject: [PATCH] Introduced ao_sphe_num

---
 external/irpf90                            |  2 +-
 src/ao_basis/aos.irp.f                     | 13 +++++++++++++
 src/ao_one_e_ints/ao_ortho_canonical.irp.f | 17 +++++++++--------
 3 files changed, 23 insertions(+), 9 deletions(-)

diff --git a/external/irpf90 b/external/irpf90
index 4ab1b175..43160c60 160000
--- a/external/irpf90
+++ b/external/irpf90
@@ -1 +1 @@
-Subproject commit 4ab1b175fc7ed0d96c1912f13dc53579b24157a6
+Subproject commit 43160c60d88d9f61fb97cc0b35477c8eb0df862b
diff --git a/src/ao_basis/aos.irp.f b/src/ao_basis/aos.irp.f
index d9381015..02eedf53 100644
--- a/src/ao_basis/aos.irp.f
+++ b/src/ao_basis/aos.irp.f
@@ -22,6 +22,19 @@ BEGIN_PROVIDER [ integer, ao_shell, (ao_num) ]
  enddo
 END_PROVIDER
 
+BEGIN_PROVIDER [ integer, ao_sphe_num ]
+ implicit none
+ BEGIN_DOC
+ ! Number of spherical AOs
+ END_DOC
+ integer :: n, i
+ ao_sphe_num=0
+ do i=1,shell_num
+   n = shell_ang_mom(i)
+   ao_sphe_num += 2*n+1
+ enddo
+END_PROVIDER
+
 BEGIN_PROVIDER [ integer, ao_sphe_shell, (ao_sphe_num) ]
  implicit none
  BEGIN_DOC
diff --git a/src/ao_one_e_ints/ao_ortho_canonical.irp.f b/src/ao_one_e_ints/ao_ortho_canonical.irp.f
index 4e4d33f0..b19be1e2 100644
--- a/src/ao_one_e_ints/ao_ortho_canonical.irp.f
+++ b/src/ao_one_e_ints/ao_ortho_canonical.irp.f
@@ -1,6 +1,5 @@
  BEGIN_PROVIDER [ double precision, ao_cart_to_sphe_coef, (ao_num,ao_num)]
 &BEGIN_PROVIDER [ double precision, ao_cart_to_sphe_normalization, (ao_num)]
-&BEGIN_PROVIDER [ integer, ao_sphe_num ]
   implicit none
   BEGIN_DOC
 ! Coefficients to go from cartesian to spherical coordinates in the current
@@ -11,18 +10,18 @@
   integer :: i
   integer, external              :: ao_power_index
   integer                        :: ibegin,j,k
-  integer                        :: prev
+  integer                        :: prev, ao_sphe_count
   prev = 0
   ao_cart_to_sphe_coef(:,:) = 0.d0
   ao_cart_to_sphe_normalization(:) = 1.d0
   ! Assume order provided by ao_power_index
   i = 1
-  ao_sphe_num = 0
+  ao_sphe_count = 0
   do while (i <= ao_num)
     select case ( ao_l(i) )
       case (0)
-        ao_sphe_num += 1
-        ao_cart_to_sphe_coef(i,ao_sphe_num) = 1.d0
+        ao_sphe_count += 1
+        ao_cart_to_sphe_coef(i,ao_sphe_count) = 1.d0
         ao_cart_to_sphe_normalization(i) = 1.d0
         i += 1
       BEGIN_TEMPLATE
@@ -30,14 +29,14 @@
         if (ao_power(i,1) == $SHELL) then
           do k=1,size(cart_to_sphe_$SHELL,2)
             do j=1,size(cart_to_sphe_$SHELL,1)
-              ao_cart_to_sphe_coef(i+j-1,ao_sphe_num+k) = cart_to_sphe_$SHELL(j,k)
+              ao_cart_to_sphe_coef(i+j-1,ao_sphe_count+k) = cart_to_sphe_$SHELL(j,k)
             enddo
           enddo
           do j=1,size(cart_to_sphe_$SHELL,1)
             ao_cart_to_sphe_normalization(i+j-1) = cart_to_sphe_norm_$SHELL(j)
           enddo
           i += size(cart_to_sphe_$SHELL,1)
-          ao_sphe_num += size(cart_to_sphe_$SHELL,2)
+          ao_sphe_count += size(cart_to_sphe_$SHELL,2)
         endif
       SUBST [ SHELL ]
         1;;
@@ -55,7 +54,9 @@
     end select
   enddo
 
-print *, ao_cart_to_sphe_normalization(:)
+  if (ao_sphe_count /= ao_sphe_num) then
+    call qp_bug(irp_here, ao_sphe_count, "ao_sphe_count /= ao_sphe_num")
+  endif
 END_PROVIDER
 
 BEGIN_PROVIDER [ double precision, ao_cart_to_sphe_inv, (ao_sphe_num,ao_num) ]